constraints of 2D materials

[Roc2019]

Dear Developers,

How to do the constrain cell (i.e., Z axis) and constrain space group simultaneously for the geometric optimization of 2D materials?

It seems that the three constrains (cell, space group, and Bravais lattice) only work for one case, not more than two choices.

Thanks.

Roc

HTU

   

[Anders Blom]

It looks like the GUI doesn't set this up correctly, but you can do it in a script, by changing the "contraints" argument to OptimizeGeometry manually:

Code: python

optimized_configuration = OptimizeGeometry(
    configuration=molybdenite,
    constraints=[FixStrain(False, False, True), SpaceGroupConstraint()],
    trajectory_filename='Molybdenite_results.hdf5',
    trajectory_object_id='optimize_trajectory',
    optimize_cell=True,
    restart_strategy=restart_strategy,
)